methyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate

C17H24O3 — CID 79297977

IUPACmethyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC1(C)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H24O3/c1-10(2)17(15(18)19-7)16(6,20-17)14-12(4)8-11(3)9-13(14)5/h8-10H,1-7H3
InChIKeySTHJPOQSDMXKKD-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.43
Rot. Bonds3

About methyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate

methyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate (PubChem CID 79297977) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate
PubChem CID79297977
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namemethyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC1(C)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H24O3/c1-10(2)17(15(18)19-7)16(6,20-17)14-12(4)8-11(3)9-13(14)5/h8-10H,1-7H3
InChIKeySTHJPOQSDMXKKD-UHFFFAOYSA-N
XLogP3.43
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate?
The IUPAC name of methyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate (CID 79297977) is methyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate is COC(=O)C1(C(C)C)OC1(C)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate?
The InChIKey is STHJPOQSDMXKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-10(2)17(15(18)19-7)16(6,20-17)14-12(4)8-11(3)9-13(14)5/h8-10H,1-7H3.
What are the key properties of methyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate?
methyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-propan-2-yl-3-(2,4,6-trimethylphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 79297977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).